HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 5.491 | 10.517 | 18.262 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.477 | 10.495 | 18.207 | 90.00 | 90.00 | 90.00 | -672.058 eV | 0.13% | Download CIF |
| MACE-OFF | P212121 (19) | 5.490 | 10.347 | 17.821 | 90.00 | 90.00 | 90.00 | -96779.375 kJ/mol | 0.68% | Download CIF |
| UMA | P212121 (19) | 5.507 | 10.572 | 18.359 | 90.00 | 90.00 | 90.00 | -669.794 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.590 | 10.428 | 17.688 | 90.00 | 90.00 | 90.00 | -672.142 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.721 | 10.212 | 17.279 | 90.00 | 90.00 | 90.00 | -96779.365 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.583 | 10.547 | 18.177 | 90.00 | 90.00 | 90.00 | -669.447 eV | 0.40% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.